Bader analysis: CaCu5

Atom Settings:

  Ca Color: (,,)

  Ca Size: Å

  Cu Color: (,,)

  Cu Size: Å

---

Connection Settings:

---

Bader Charge:

Bader Coefficient:

Scale Sphere Postition X-Shift:

Scale Sphere Position Y-Compress:

Show Scale Spheres:

---

Add Polyhedra:

---

Template Settings:

Toggle Template 1 Toggle Template 2 Toggle Template 3 Toggle Unit Cell Save Image

System Name: CaCu5
Structure Type: CaCu5
HMS Space Group:
Number of Unique Sites: 3

Atom type 1
Profile: Ca-0.000000
PSP type: 0
Localized electrons: 0.000000
Atomic charge: 1.017
Num. of equivalent sites: 1 site

Atom type 2
Profile: Cu-0.000000
PSP type: 0
Localized electrons: 0.000000
Atomic charge: -0.21
Num. of equivalent sites: 2 equivalent sites

Atom type 3
Profile: Cu-0.000000
PSP type: 0
Localized electrons: 0.000000
Atomic charge: -0.209
Num. of equivalent sites: 3 equivalent sites

Hartwigsen-Goedecker-Hutter psp for Ca, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Cu, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Ca, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Cu, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Ca, from PRB58, 3641 (1998)
Hartwigsen-Goedecker-Hutter psp for Cu, from PRB58, 3641 (1998)
Version 7.10.5 of ABINIT
DFT Method: Local Density Approximation
Atomic Volume Partioning Method: Bader

Bader Scheme Contributor: jvanbuskirk
Calculation was completed on: 17-11-2021